1-(2-methoxyethyl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 461017
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n12c(nc(c1)CNC(=O)C1CN(C(=O)CC1)CCOC)ccc(c2)C
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C18H24N4O3/c1-13-3-5-16-20-15(12-22(16)10-13)9-19-18(24)14-4-6-17(23)21(11-14)7-8-25-2/h3,5,10,12,14H,4,6-9,11H2,1-2H3,(H,19,24)
• InChIKey: XYZCBSOTFLWZEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.15373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79543895
• LogD (pH = 7.4): -0.08455183
• Log P: -0.057284646
• 摩尔折射率: 94.6139 cm^3
• 极化性: 35.87182 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.59
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5